************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 17:21:11 2019 Host name : nazare066.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIH/DZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 1 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=1.0 Atoms=1 H 0.00000000 0.0000000000 1.400 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 3.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 3 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" Atomic type no. 2 -------------------- Nuclear charge: 1.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 1 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 3 : 0.00000000 0.00000000 -0.17584557 Isotope 1 1 : 0.00000000 0.00000000 1.22415443 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- Li 7.016005 H 1.007825 Total mass: 8.023830 amu Natural abundance: 92.486 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- Li 1 3.0000 27 15 [9s4p1d|3s2p1d] H 1 1.0000 7 5 [4s1p|2s1p] ---------------------------------------------------------------------- total: 2 4.0000 34 20 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.1758455750 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.2241544250 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 Li z 3 2 H z 6 Symmetry B1 ( 2) 3 Li x 1 4 H x 4 Symmetry B2 ( 3) 5 Li y 2 6 H y 5 Interatomic separations (in Angstrom): -------------------------------------- Li H ------ ------ Li : 0.000000 H : 0.740848 0.000000 Max interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 0.740848 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 0.483673 0.000000 1.000000 0.000000 IC 0.483673 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 1044877.94 MHz ( 34.853377 cm-1) @ Nuclear repulsion energy : 2.142857142857 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 11 4 4 1 Symmetry A1 ( 1) 1 Li s 1 2 Li s 2 3 Li s 3 4 Li pz 6 5 Li pz 9 6 Li dxx 10 7 Li dyy 13 8 Li dzz 15 9 H s 16 10 H s 17 11 H pz 20 Symmetry B1 ( 2) 12 Li px 4 13 Li px 7 14 Li dxz 12 15 H px 18 Symmetry B2 ( 3) 16 Li py 5 17 Li py 8 18 Li dyz 14 19 H py 19 Symmetry A2 ( 4) 20 Li dxy 11 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z 0.69661770 1.77062547 5.90617082 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 5596 ( 25.3% ) HERMIT - Megabytes written: 0.069 Total CPU time used in HERMIT: 0.03 seconds Total wall time used in HERMIT: 0.03 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 4 1 1 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -2.570353 -0.508791 -0.154799 -0.070057 Huckel EWMO eigenvalues for symmetry : 2 -0.130000 Huckel EWMO eigenvalues for symmetry : 3 -0.130000 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 17:21:11 2019 Host name : nazare066.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 4 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 20 | 11 4 4 1 @ Number of basis functions 20 | 11 4 4 1 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 2 | 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 4 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -7.61462462780 7.83D-01 -7.61D+00 2 0 0 0 Virial theorem: -V/T = 1.845377 @ MULPOP Li 0.51; H -0.51; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.65790817253 1.89D-01 -4.33D-02 2 0 0 0 Virial theorem: -V/T = 1.884964 @ MULPOP Li -0.46; H 0.46; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -7.66423919939 5.53D-02 -6.33D-03 2 0 0 0 Virial theorem: -V/T = 1.892044 @ MULPOP Li -0.69; H 0.69; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -7.66568294894 2.14D-02 -1.44D-03 2 0 0 0 Virial theorem: -V/T = 1.893392 @ MULPOP Li -0.71; H 0.71; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -7.66601524782 4.55D-03 -3.32D-04 2 0 0 0 Virial theorem: -V/T = 1.893821 @ MULPOP Li -0.71; H 0.71; ----------------------------------------------------------------------------- @ 6 -7.66603269488 7.40D-04 -1.74D-05 2 0 0 0 Virial theorem: -V/T = 1.893862 @ MULPOP Li -0.71; H 0.71; ----------------------------------------------------------------------------- @ 7 -7.66603307916 5.96D-05 -3.84D-07 2 0 0 0 Virial theorem: -V/T = 1.893885 @ MULPOP Li -0.71; H 0.71; ----------------------------------------------------------------------------- @ 8 -7.66603308053 6.17D-06 -1.37D-09 2 0 0 0 Virial theorem: -V/T = 1.893885 @ MULPOP Li -0.71; H 0.71; ----------------------------------------------------------------------------- @ 9 -7.66603308054 6.33D-07 -1.04D-11 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -7.666033080544 6.33D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Number of electrons : 4 Orbital occupations : 2 0 0 0 Sym Hartree-Fock orbital energies 1 A1 -2.53508266 -0.30816338 0.00493408 0.09019457 0.14082787 0.34859805 0.37401509 0.65364149 0.85221787 1.62854257 3.06711908 2 B1 0.04536411 0.17490518 0.37176611 1.66889364 3 B2 0.04536411 0.17490518 0.37176611 1.66889364 4 A2 0.37401509 E(LUMO) : 0.00493408 au (symmetry 1) - E(HOMO) : -0.30816338 au (symmetry 1) ------------------------------------------ gap : 0.31309746 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.019 0.005 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.666033080544 @ Nuclear repulsion: 2.142857142857 @ Electronic energy: -9.808890223401 @ Final gradient norm: 0.000000633115 Date and time (Linux) : Wed Oct 9 17:21:11 2019 Host name : nazare066.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s 0.9925 0.0284 -0.0425 0.0786 -0.1056 0.0285 -0.0000 2 Li :s 0.0143 0.9050 0.0094 0.2562 -0.6736 0.1653 -0.0000 3 Li :s -0.0096 -0.0585 0.8962 -0.6983 1.4875 0.2313 0.0000 4 Li :pz 0.0128 0.6013 -0.2057 0.5866 0.8639 -0.1232 -0.0000 5 Li :pz 0.0012 -0.0968 -0.4785 -1.0965 -0.3650 0.1424 0.0000 6 Li :dxx 0.0038 -0.0460 -0.0413 -0.0127 -0.1559 -0.3714 -0.5000 7 Li :dyy 0.0038 -0.0460 -0.0413 -0.0127 -0.1559 -0.3714 0.5000 8 Li :dzz 0.0077 0.0165 -0.0041 0.0367 -0.1766 0.4740 0.0000 9 H :s 0.0940 0.9081 -0.2015 0.2138 -0.1304 0.2458 0.0000 10 H :s -0.0977 -0.7823 0.0065 -0.0883 -0.3480 -0.3856 -0.0000 11 H :pz -0.0101 -0.0290 0.0183 -0.0231 0.0481 -0.0276 0.0000 Orbital 8 9 10 11 1 Li :s 0.2584 0.1009 -3.1228 5.5672 2 Li :s 2.0491 0.7037 -8.7935 12.3728 3 Li :s 0.6026 0.3151 1.1003 -1.3959 4 Li :pz -0.6104 -0.0686 -2.7176 3.4328 5 Li :pz 0.2560 -0.2618 0.4599 -0.5577 6 Li :dxx -0.6768 -0.5986 1.1894 -1.6282 7 Li :dyy -0.6768 -0.5986 1.1894 -1.6282 8 Li :dzz -0.9258 -0.5297 0.4046 -0.9768 9 H :s 0.9430 -2.4678 0.1972 -0.4608 10 H :s -0.4679 3.5106 5.1053 -7.0038 11 H :pz 0.0438 0.1250 1.0279 0.7568 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :px 0.0706 1.2772 0.1207 -0.4995 2 Li :px 0.9513 -0.8654 -0.0301 0.2186 3 Li :dxz -0.0552 -0.0858 0.9984 -0.3103 4 H :px 0.0177 -0.0037 -0.0121 1.1239 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :py 0.0706 1.2772 0.1207 -0.4995 2 Li :py 0.9513 -0.8654 -0.0301 0.2186 3 Li :dyz -0.0552 -0.0858 0.9984 -0.3103 4 H :py 0.0177 -0.0037 -0.0121 1.1239 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 1 Li :dxy 1.0000 Total CPU time used in SIRIUS : 0.05 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 17:21:11 2019 Host name : nazare066.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.5351 In total frozen-core per symmetry-class: 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 9 Number of t2 amplitudes : 66 Total number of amplitudes in ccsd : 75 Iter. 1: Coupled cluster MP2 energy : -7.6911439155996035 Iter. 1: Coupled cluster CC2 energy : -7.6911428193401683 Iter. 2: Coupled cluster CC2 energy : -7.6912107224340573 Iter. 3: Coupled cluster CC2 energy : -7.6912196275804563 Iter. 4: Coupled cluster CC2 energy : -7.6912183410848467 Iter. 5: Coupled cluster CC2 energy : -7.6912187976645825 Iter. 6: Coupled cluster CC2 energy : -7.6912188267164998 Iter. 7: Coupled cluster CC2 energy : -7.6912188272675595 CC2 energy converged to within 0.10D-07 is -7.691218827268 Final 2-norm of the CC vector function: 2.07288511D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.6660330805 Total MP2 energy: -7.6911439156 Total CC2 energy: -7.6912188273 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 75 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1228739474 3.3435701931 2 0.2413240734 6.5667620802 3 0.2631968245 7.1619499138 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.568344879829059 @@ 1 2 -7.449894753874590 @@ 1 3 -7.428022002785366 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0100 % Double Excitation Contribution : 2.9900 % ||T1||/||T2|| : 5.6960 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.905877 | | 1 1 | 3 1 | 3 | | -0.339989 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.073943 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.094842 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.074688 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.058037 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.039809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.196987 Printed all double excitations greater than 0.034583 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9057 % Double Excitation Contribution : 3.0943 % ||T1||/||T2|| : 5.5962 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.966879 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.049776 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.111437 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.039632 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.053457 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.074750 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.047751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.196881 Printed all double excitations greater than 0.035181 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1503 % Double Excitation Contribution : 3.8497 % ||T1||/||T2|| : 4.9976 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.350649 | | 1 1 | 3 1 | 3 | | 0.907984 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.046089 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.051210 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.087912 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.094756 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.074326 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.062912 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.050329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.196113 Printed all double excitations greater than 0.039241 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 141 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1013312979 2.7573648806 2 0.2110189684 5.7421182234 3 0.2620230864 7.1300108772 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.589887529331826 @@ 1 2 -7.480199858915638 @@ 1 3 -7.429195740819853 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7574 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5645 % Double Excitation Contribution (+/-): 0.0000 % / 0.4355 % ||T1||/||T2|| : 15.1206 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.868046 | | 1 1 | 2 1 | 2 | | -0.356339 | | 1 1 | 3 1 | 3 | | -0.292475 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.030127 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.033413 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.028473 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.022855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.199564 Printed all double excitations greater than 0.013198 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3245 % Double Excitation Contribution (+/-): 0.0000 % / 0.6755 % ||T1||/||T2|| : 12.1261 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.291552 | | 1 1 | 2 1 | 2 | | 0.891337 | | 1 1 | 3 1 | 3 | | -0.283940 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.052420 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.026045 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.038545 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.026970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.199323 Printed all double excitations greater than 0.016438 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1250 % Double Excitation Contribution (+/-): 0.0000 % / 0.8750 % ||T1||/||T2|| : 10.6434 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.376117 | | 1 1 | 3 1 | 3 | | 0.901719 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.039485 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.030286 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.020993 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.044891 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.036251 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.032884 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.022690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.199123 Printed all double excitations greater than 0.018709 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 44 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 5 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1711415055 4.6569972614 2 0.2726913977 7.4203103940 3 0.4467370282 12.1563329144 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.520077321733666 @@ 2 2 -7.418527429550277 @@ 2 3 -7.244481799094366 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8589 % Double Excitation Contribution : 4.1411 % ||T1||/||T2|| : 4.8113 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.877956 | | 2 1 | 2 1 | 2 | | 0.432615 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.088848 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.103845 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.079220 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.070561 | | 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.050152 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.046156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.195815 Printed all double excitations greater than 0.040699 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4030 % Double Excitation Contribution : 3.5970 % ||T1||/||T2|| : 5.1769 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.427888 | | 2 1 | 2 1 | 2 | | 0.883624 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.048868 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.072850 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.046722 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.067871 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.073593 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.077933 | | 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.050673 | | 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.050287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9975 Printed all single excitations greater than 0.196370 Printed all double excitations greater than 0.037932 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0430 % Double Excitation Contribution : 2.9570 % ||T1||/||T2|| : 5.7287 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | -0.984859 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.036090 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.035174 | | 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.052455 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.082679 | | 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.059978 | | 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | -0.081494 | | 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | 0.062187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9981 Printed all single excitations greater than 0.197021 Printed all double excitations greater than 0.034392 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 84 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 45 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1398912560 3.8066347150 2 0.2564508977 6.9783839089 3 0.4036131226 10.9828717514 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.551327571253805 @@ 2 2 -7.434767929544154 @@ 2 3 -7.287605704662203 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5617 % Double Excitation Contribution (+/-): 0.0000 % / 0.4383 % ||T1||/||T2|| : 15.0719 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.773097 | | 2 1 | 2 1 | 2 | | 0.603387 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.023166 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.033622 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.024016 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.027294 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.019786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.199561 Printed all double excitations greater than 0.013241 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1271 % Double Excitation Contribution (+/-): 0.0000 % / 0.8729 % ||T1||/||T2|| : 10.6564 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.619123 | | 2 1 | 2 1 | 2 | | 0.766173 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.032157 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.042739 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.028521 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.031481 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.021325 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.026641 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.034417 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.023248 | | 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.024200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.199125 Printed all double excitations greater than 0.018686 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4628 % Double Excitation Contribution (+/-): 0.0000 % / 0.5372 % ||T1||/||T2|| : 13.6072 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | 0.215697 | | 2 1 | 3 1 | 3 | | -0.971245 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.015166 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.016073 | | 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.031720 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.035824 | | 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.029692 | | 2 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | 0.026406 | | 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | -0.020767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9973 Printed all single excitations greater than 0.199462 Printed all double excitations greater than 0.014659 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 44 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 5 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1711415055 4.6569972614 2 0.2726913977 7.4203103940 3 0.4467370282 12.1563329144 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.520077321733665 @@ 3 2 -7.418527429550276 @@ 3 3 -7.244481799094366 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8589 % Double Excitation Contribution : 4.1411 % ||T1||/||T2|| : 4.8113 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.877956 | | 3 1 | 2 1 | 2 | | 0.432615 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.088848 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.103845 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.079220 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.070561 | | 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.050152 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.046156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.195815 Printed all double excitations greater than 0.040699 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4030 % Double Excitation Contribution : 3.5970 % ||T1||/||T2|| : 5.1769 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.427888 | | 3 1 | 2 1 | 2 | | 0.883624 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.048868 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.072850 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.046722 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.067871 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.073593 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.077933 | | 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.050673 | | 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.050287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9975 Printed all single excitations greater than 0.196370 Printed all double excitations greater than 0.037932 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0430 % Double Excitation Contribution : 2.9570 % ||T1||/||T2|| : 5.7287 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | -0.984859 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.036090 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.035174 | | 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.052455 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.082679 | | 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.059978 | | 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | -0.081494 | | 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | 0.062187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9981 Printed all single excitations greater than 0.197021 Printed all double excitations greater than 0.034392 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 84 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 45 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1398912560 3.8066347150 2 0.2564508977 6.9783839089 3 0.4036131226 10.9828717514 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.551327571253805 @@ 3 2 -7.434767929544155 @@ 3 3 -7.287605704662203 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5617 % Double Excitation Contribution (+/-): 0.0000 % / 0.4383 % ||T1||/||T2|| : 15.0719 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.773097 | | 3 1 | 2 1 | 2 | | 0.603387 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.023166 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.033622 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.024016 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.027294 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.019786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.199561 Printed all double excitations greater than 0.013241 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1271 % Double Excitation Contribution (+/-): 0.0000 % / 0.8729 % ||T1||/||T2|| : 10.6564 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.619123 | | 3 1 | 2 1 | 2 | | 0.766173 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.032157 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.042739 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.028521 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.031481 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.021325 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.026641 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.034417 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.023248 | | 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.024200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.199125 Printed all double excitations greater than 0.018686 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4628 % Double Excitation Contribution (+/-): 0.0000 % / 0.5372 % ||T1||/||T2|| : 13.6072 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | 0.215697 | | 3 1 | 3 1 | 3 | | -0.971245 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.015166 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.016073 | | 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.031720 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.035824 | | 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.029692 | | 3 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | 0.026406 | | 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | -0.020767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9973 Printed all single excitations greater than 0.199462 Printed all double excitations greater than 0.014659 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 26 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4262402765 11.5985879306 2 0.7077715398 19.2594433012 3 0.8365960589 22.7649367886 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.264978550732499 @@ 4 2 -6.983447287509707 @@ 4 3 -6.854622768317944 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4406 % Double Excitation Contribution : 4.5594 % ||T1||/||T2|| : 4.5752 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.976937 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.051854 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.050159 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.050159 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.065086 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.078858 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.089340 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.089976 | | 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | 0.067774 | | 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.052264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9980 Printed all single excitations greater than 0.976937 Printed all double excitations greater than 0.042706 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2305 % Double Excitation Contribution : 99.7695 % ||T1||/||T2|| : 0.0481 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.048010 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.998656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.009602 Printed all double excitations greater than 0.199769 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.7649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.707113 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.707100 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 27 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4222490719 11.4899817278 2 0.7070549784 19.2399446756 3 0.8365990235 22.7650174586 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.268969755367302 @@ 4 2 -6.984163848840055 @@ 4 3 -6.854619803749928 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4700 % Double Excitation Contribution (+/-): 0.0000 % / 0.5300 % ||T1||/||T2|| : 13.6991 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.997346 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.029599 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.038997 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.032350 | | 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | -0.030664 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.025194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.199469 Printed all double excitations greater than 0.014561 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 1.000000 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.7650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0029 % Double Excitation Contribution (+/-): 0.0000 % / 99.9971 % ||T1||/||T2|| : 0.0054 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.005417 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.999985 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.001083 Printed all double excitations greater than 0.199997 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 9 Number of t2 amplitudes : 66 Total number of amplitudes in ccsd : 75 Iter. 1: Coupled cluster RSTAR energy : -7.6912188272675595 Iter. 1: Coupled cluster CCSD energy : -7.6982950604171103 Iter. 2: Coupled cluster CCSD energy : -7.7017350065930872 Iter. 3: Coupled cluster CCSD energy : -7.7018991322264378 Iter. 4: Coupled cluster CCSD energy : -7.7019712386340178 Iter. 5: Coupled cluster CCSD energy : -7.7019698825967335 Iter. 6: Coupled cluster CCSD energy : -7.7019733260945191 Iter. 7: Coupled cluster CCSD energy : -7.7019772268976245 Iter. 8: Coupled cluster CCSD energy : -7.7019772898285259 Iter. 9: Coupled cluster CCSD energy : -7.7019771457857109 Iter. 10: Coupled cluster CCSD energy : -7.7019770472422815 Iter. 11: Coupled cluster CCSD energy : -7.7019770294801377 Iter. 12: Coupled cluster CCSD energy : -7.7019770346049690 CCSD energy converged to within 0.10D-07 is -7.701977034605 Final 2-norm of the CC vector function: 2.30561483D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.6660330805 Total RSTAR energy: -7.6912188273 Total CCSD energy: -7.7019770346 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 75 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1144581177 3.1145638179 2 0.2307485570 6.2789876394 3 0.2565168684 6.9801790617 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.587518916858964 @@ 1 2 -7.471228477644259 @@ 1 3 -7.445460166231336 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1324 % Double Excitation Contribution : 8.8676 % ||T1||/||T2|| : 3.2058 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.877730 | | 1 1 | 3 1 | 3 | | -0.326252 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.115125 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.166234 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.120749 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.098378 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.096647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.190927 Printed all double excitations greater than 0.059557 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3680 % Double Excitation Contribution : 8.6320 % ||T1||/||T2|| : 3.2534 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.929388 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.102851 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.168169 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.095277 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.131947 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.112326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.191173 Printed all double excitations greater than 0.058761 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2335 % Double Excitation Contribution : 8.7665 % ||T1||/||T2|| : 3.2260 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.346765 | | 1 1 | 3 1 | 3 | | 0.874692 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.060509 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.112676 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.068450 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.145891 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.114002 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.106233 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.100434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.191032 Printed all double excitations greater than 0.059217 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 141 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1005496247 2.7360944693 2 0.2064348113 5.6173769636 3 0.2552951642 6.9469348012 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.601427409924946 @@ 1 2 -7.495542223339970 @@ 1 3 -7.446681870358875 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8194 % Double Excitation Contribution (+/-): 0.0000 % / 1.1806 % ||T1||/||T2|| : 9.1491 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.875877 | | 1 1 | 2 1 | 2 | | -0.327335 | | 1 1 | 3 1 | 3 | | -0.298306 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.051146 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.048653 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.049824 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.043713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198816 Printed all double excitations greater than 0.021731 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0973 % Double Excitation Contribution (+/-): 0.0000 % / 1.9027 % ||T1||/||T2|| : 7.1802 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.241787 | | 1 1 | 2 1 | 2 | | 0.904268 | | 1 1 | 3 1 | 3 | | -0.272464 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.084049 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.028617 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.045159 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.056348 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.052974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198088 Printed all double excitations greater than 0.027588 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6448 % Double Excitation Contribution (+/-): 0.0000 % / 2.3552 % ||T1||/||T2|| : 6.4388 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.371081 | | 1 1 | 3 1 | 3 | | 0.894412 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.048865 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.060765 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.032312 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.073320 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.056356 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.054940 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.049776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.197631 Printed all double excitations greater than 0.030694 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 44 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1611005343 4.3837685359 2 0.2651922950 7.2162494291 3 0.4350194259 11.8374807358 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.540876500283457 @@ 2 2 -7.436784739591757 @@ 2 3 -7.266957608748666 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5778 % Double Excitation Contribution : 10.4222 % ||T1||/||T2|| : 2.9317 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.844788 | | 2 1 | 2 1 | 2 | | 0.425528 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.127990 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.156472 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.112192 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.113764 | | 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.107718 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.076538 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.078340 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.069179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.189291 Printed all double excitations greater than 0.064567 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7655 % Double Excitation Contribution : 9.2345 % ||T1||/||T2|| : 3.1351 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.427738 | | 2 1 | 2 1 | 2 | | 0.851255 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.086764 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.074668 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.124093 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.134198 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.119413 | | 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.089863 | | 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.099950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.190542 Printed all double excitations greater than 0.060777 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2047 % Double Excitation Contribution : 9.7953 % ||T1||/||T2|| : 3.0346 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | -0.948707 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.117561 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.174216 | | 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.107536 | | 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | -0.140310 | | 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | 0.131007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.189952 Printed all double excitations greater than 0.062595 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 84 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1369874622 3.7276184653 2 0.2503937903 6.8135616318 3 0.3970901453 10.8053725098 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.564989572426908 @@ 2 2 -7.451583244299850 @@ 2 3 -7.304886889303067 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3699 % Double Excitation Contribution (+/-): 0.0000 % / 1.6301 % ||T1||/||T2|| : 7.7683 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.783460 | | 2 1 | 2 1 | 2 | | 0.583378 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.046998 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061909 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.042271 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.047929 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.043316 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.026720 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.035108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198363 Printed all double excitations greater than 0.025535 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7293 % Double Excitation Contribution (+/-): 0.0000 % / 2.2707 % ||T1||/||T2|| : 6.5604 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.587650 | | 2 1 | 2 1 | 2 | | 0.782484 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.045178 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.058065 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.040379 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.048231 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.044547 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.047698 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061338 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.040115 | | 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.042241 | | 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.036246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.197716 Printed all double excitations greater than 0.030138 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9103 % Double Excitation Contribution (+/-): 0.0000 % / 2.0897 % ||T1||/||T2|| : 6.8450 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | -0.968190 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.070275 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.074548 | | 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.051387 | | 2 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | 0.048841 | | 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | -0.047771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.197899 Printed all double excitations greater than 0.028912 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 44 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1611005343 4.3837685359 2 0.2651922950 7.2162494291 3 0.4350194259 11.8374807358 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.540876500283457 @@ 3 2 -7.436784739591758 @@ 3 3 -7.266957608748666 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5778 % Double Excitation Contribution : 10.4222 % ||T1||/||T2|| : 2.9317 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.844788 | | 3 1 | 2 1 | 2 | | 0.425528 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.127990 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.156472 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.112192 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.113764 | | 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.107718 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.076538 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.078340 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.069179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.189291 Printed all double excitations greater than 0.064567 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7655 % Double Excitation Contribution : 9.2345 % ||T1||/||T2|| : 3.1351 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.427738 | | 3 1 | 2 1 | 2 | | 0.851255 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.086764 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.074668 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.124093 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.134198 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.119413 | | 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.089863 | | 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.099950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.190542 Printed all double excitations greater than 0.060777 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2047 % Double Excitation Contribution : 9.7953 % ||T1||/||T2|| : 3.0346 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | -0.948707 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.117561 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.174216 | | 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.107536 | | 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | -0.140310 | | 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | 0.131007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.189952 Printed all double excitations greater than 0.062595 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 84 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1369874622 3.7276184653 2 0.2503937903 6.8135616318 3 0.3970901453 10.8053725098 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.564989572426909 @@ 3 2 -7.451583244299851 @@ 3 3 -7.304886889303068 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3699 % Double Excitation Contribution (+/-): 0.0000 % / 1.6301 % ||T1||/||T2|| : 7.7683 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.783460 | | 3 1 | 2 1 | 2 | | 0.583378 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.046998 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061909 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.042271 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.047929 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.043316 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.026720 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.035108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198363 Printed all double excitations greater than 0.025535 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7293 % Double Excitation Contribution (+/-): 0.0000 % / 2.2707 % ||T1||/||T2|| : 6.5604 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.587650 | | 3 1 | 2 1 | 2 | | 0.782484 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.045178 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.058065 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.040379 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.048231 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.044547 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.047698 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061338 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.040115 | | 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.042241 | | 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.036246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.197716 Printed all double excitations greater than 0.030138 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9103 % Double Excitation Contribution (+/-): 0.0000 % / 2.0897 % ||T1||/||T2|| : 6.8450 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | -0.968190 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.070275 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.074548 | | 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.051387 | | 3 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | 0.048841 | | 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | -0.047771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.197899 Printed all double excitations greater than 0.028912 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 26 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4087406940 11.1224000674 2 0.5317088987 14.4685351314 3 0.6421775926 17.4745412032 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.293236340579811 @@ 4 2 -7.170268135869298 @@ 4 3 -7.059799442006891 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.3035 % Double Excitation Contribution : 15.6965 % ||T1||/||T2|| : 2.3175 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.918169 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.090746 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.121832 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.121832 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.157212 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | -0.087348 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | -0.087348 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.110848 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.144893 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.104041 | | 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | 0.107951 | | 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.099726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.918169 Printed all double excitations greater than 0.079238 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.8396 % Double Excitation Contribution : 95.1604 % ||T1||/||T2|| : 0.2255 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.219992 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.426629 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.458710 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.458710 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.398748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9001 Printed all single excitations greater than 0.219992 Printed all double excitations greater than 0.195100 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.658324 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.236321 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.658324 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.236321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4136695120 11.2565200273 2 0.5069684064 13.7953120893 3 0.6470942997 17.6083316082 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.288307522594048 @@ 4 2 -7.195008628188051 @@ 4 3 -7.054882734940986 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7860 % Double Excitation Contribution (+/-): 0.0000 % / 2.2140 % ||T1||/||T2|| : 6.6459 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.988868 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.065961 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.082149 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.059228 | | 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | -0.058047 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.056461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9995 Printed all single excitations greater than 0.197774 Printed all double excitations greater than 0.029759 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.417017 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.470658 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.470657 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.465534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9131 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3275 % Double Excitation Contribution (+/-): 0.0000 % / 99.6725 % ||T1||/||T2|| : 0.0573 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.057227 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.656253 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.232977 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.656242 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.233002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.057227 Printed all double excitations greater than 0.199672 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 9 Number of t2 amplitudes : 66 Total number of amplitudes in ccsd : 75 Iter. 1: Coupled cluster RSTAR energy : -7.7019770346049690 Iter. 1: Coupled cluster CC3 energy : -7.7019770346658909 CC3 energy converged to within 0.10D-07 is -7.701977034666 Final 2-norm of the CC vector function: 5.11020615D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.6660330805 Total RSTAR energy: -7.7019770346 Total CC3 energy: -7.7019770347 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 75 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.256517 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1144581169 3.1145637963 2 0.2307485537 6.2789875494 3 0.2565168675 6.9801790377 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.587518917716637 @@ 1 2 -7.471228481009496 @@ 1 3 -7.445460167170906 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1324 % Double Excitation Contribution : 8.8676 % ||T1||/||T2|| : 3.2058 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.877730 | | 1 1 | 3 1 | 3 | | -0.326252 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.115125 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.166234 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.120749 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.098378 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.096647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.190927 Printed all double excitations greater than 0.059557 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3680 % Double Excitation Contribution : 8.6320 % ||T1||/||T2|| : 3.2534 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.929388 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.102851 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.168169 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.095277 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.131947 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.112326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.191173 Printed all double excitations greater than 0.058761 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2335 % Double Excitation Contribution : 8.7665 % ||T1||/||T2|| : 3.2260 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.346765 | | 1 1 | 3 1 | 3 | | 0.874692 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.060509 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.112676 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.068450 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.145891 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.114002 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.106233 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.100434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.191032 Printed all double excitations greater than 0.059217 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.256517 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.114458 3.114564 2 0.230749 6.278988 3 0.256517 6.980179 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -7.445460167170905 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1324 % Double Excitation Contribution : 8.8676 % ||T1||/||T2|| : 3.2058 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.877730 | | 1 1 | 3 1 | 3 | | -0.326252 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.115125 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.166234 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.120749 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.098378 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.096647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.190927 Printed all double excitations greater than 0.059557 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3680 % Double Excitation Contribution : 8.6320 % ||T1||/||T2|| : 3.2534 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.929388 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.102851 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.168169 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.095277 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.131947 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.112326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.191173 Printed all double excitations greater than 0.058761 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2335 % Double Excitation Contribution : 8.7665 % ||T1||/||T2|| : 3.2260 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.346765 | | 1 1 | 3 1 | 3 | | 0.874692 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.060509 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.112676 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.068450 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.145891 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.114002 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.106233 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.100434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.191032 Printed all double excitations greater than 0.059217 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.230749 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.114458 3.114564 2 0.230749 6.278988 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.471228481009497 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1324 % Double Excitation Contribution : 8.8676 % ||T1||/||T2|| : 3.2058 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.877730 | | 1 1 | 3 1 | 3 | | -0.326252 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.115125 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.166234 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.120749 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.098378 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.096647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.190927 Printed all double excitations greater than 0.059557 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3680 % Double Excitation Contribution : 8.6320 % ||T1||/||T2|| : 3.2534 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.929388 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.102851 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.168169 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.095277 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.131947 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.112326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.191173 Printed all double excitations greater than 0.058761 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.114458 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.114458 3.114564 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.587518917716637 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1324 % Double Excitation Contribution : 8.8676 % ||T1||/||T2|| : 3.2058 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.877730 | | 1 1 | 3 1 | 3 | | -0.326252 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.115125 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.166234 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.120749 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.098378 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.096647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.190927 Printed all double excitations greater than 0.059557 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 141 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.255295 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1005496232 2.7360944294 2 0.2064348110 5.6173769574 3 0.2552951624 6.9469347501 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.601427411451917 @@ 1 2 -7.495542223630827 @@ 1 3 -7.446681872299482 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8194 % Double Excitation Contribution (+/-): 0.0000 % / 1.1806 % ||T1||/||T2|| : 9.1491 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.875877 | | 1 1 | 2 1 | 2 | | -0.327335 | | 1 1 | 3 1 | 3 | | -0.298306 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.051146 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.048653 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.049824 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.043713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198816 Printed all double excitations greater than 0.021731 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0973 % Double Excitation Contribution (+/-): 0.0000 % / 1.9027 % ||T1||/||T2|| : 7.1802 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.241787 | | 1 1 | 2 1 | 2 | | 0.904268 | | 1 1 | 3 1 | 3 | | -0.272464 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.084049 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.028617 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.045159 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.056348 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.052974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198088 Printed all double excitations greater than 0.027588 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6448 % Double Excitation Contribution (+/-): 0.0000 % / 2.3552 % ||T1||/||T2|| : 6.4388 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.371081 | | 1 1 | 3 1 | 3 | | 0.894412 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.048865 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.060765 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.032312 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.073320 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.056356 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.054940 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.049776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.197631 Printed all double excitations greater than 0.030694 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.255295 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.100550 2.736094 2 0.206435 5.617377 3 0.255295 6.946935 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -7.446681872299482 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8194 % Double Excitation Contribution (+/-): 0.0000 % / 1.1806 % ||T1||/||T2|| : 9.1491 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.875877 | | 1 1 | 2 1 | 2 | | -0.327335 | | 1 1 | 3 1 | 3 | | -0.298306 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.051146 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.048653 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.049824 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.043713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198816 Printed all double excitations greater than 0.021731 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0973 % Double Excitation Contribution (+/-): 0.0000 % / 1.9027 % ||T1||/||T2|| : 7.1802 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.241787 | | 1 1 | 2 1 | 2 | | 0.904268 | | 1 1 | 3 1 | 3 | | -0.272464 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.084049 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.028617 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.045159 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.056348 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.052974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198088 Printed all double excitations greater than 0.027588 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6448 % Double Excitation Contribution (+/-): 0.0000 % / 2.3552 % ||T1||/||T2|| : 6.4388 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.371081 | | 1 1 | 3 1 | 3 | | 0.894412 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.048865 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.060765 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.032312 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.073320 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.056356 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.054940 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.049776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.197631 Printed all double excitations greater than 0.030694 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.206435 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.100550 2.736094 2 0.206435 5.617377 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.495542223630827 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8194 % Double Excitation Contribution (+/-): 0.0000 % / 1.1806 % ||T1||/||T2|| : 9.1491 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.875877 | | 1 1 | 2 1 | 2 | | -0.327335 | | 1 1 | 3 1 | 3 | | -0.298306 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.051146 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.048653 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.049824 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.043713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198816 Printed all double excitations greater than 0.021731 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0973 % Double Excitation Contribution (+/-): 0.0000 % / 1.9027 % ||T1||/||T2|| : 7.1802 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.241787 | | 1 1 | 2 1 | 2 | | 0.904268 | | 1 1 | 3 1 | 3 | | -0.272464 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.084049 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.028617 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.045159 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.056348 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.052974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198088 Printed all double excitations greater than 0.027588 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.100550 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.100550 2.736094 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.601427411451917 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8194 % Double Excitation Contribution (+/-): 0.0000 % / 1.1806 % ||T1||/||T2|| : 9.1491 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.875877 | | 1 1 | 2 1 | 2 | | -0.327335 | | 1 1 | 3 1 | 3 | | -0.298306 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.051146 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.048653 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.049824 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.043713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198816 Printed all double excitations greater than 0.021731 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 44 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.435019 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1611005334 4.3837685114 2 0.2651922942 7.2162494069 3 0.4350194249 11.8374807104 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.540876501244679 @@ 2 2 -7.436784740468934 @@ 2 3 -7.266957609742693 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5778 % Double Excitation Contribution : 10.4222 % ||T1||/||T2|| : 2.9317 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.844788 | | 2 1 | 2 1 | 2 | | 0.425528 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.127990 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.156472 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.112192 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.113764 | | 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.107718 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.076538 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.078340 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.069179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.189291 Printed all double excitations greater than 0.064567 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7655 % Double Excitation Contribution : 9.2345 % ||T1||/||T2|| : 3.1351 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.427738 | | 2 1 | 2 1 | 2 | | 0.851255 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.086764 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.074668 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.124093 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.134198 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.119413 | | 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.089863 | | 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.099950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.190542 Printed all double excitations greater than 0.060777 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2047 % Double Excitation Contribution : 9.7953 % ||T1||/||T2|| : 3.0346 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | -0.948707 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.117561 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.174216 | | 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.107536 | | 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | -0.140310 | | 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | 0.131007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.189952 Printed all double excitations greater than 0.062595 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.435019 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161101 4.383769 2 0.265192 7.216249 3 0.435019 11.837481 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -7.266957609742693 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5778 % Double Excitation Contribution : 10.4222 % ||T1||/||T2|| : 2.9317 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.844788 | | 2 1 | 2 1 | 2 | | 0.425528 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.127990 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.156472 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.112192 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.113764 | | 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.107718 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.076538 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.078340 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.069179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.189291 Printed all double excitations greater than 0.064567 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7655 % Double Excitation Contribution : 9.2345 % ||T1||/||T2|| : 3.1351 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.427738 | | 2 1 | 2 1 | 2 | | 0.851255 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.086764 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.074668 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.124093 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.134198 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.119413 | | 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.089863 | | 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.099950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.190542 Printed all double excitations greater than 0.060777 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2047 % Double Excitation Contribution : 9.7953 % ||T1||/||T2|| : 3.0346 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | -0.948707 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.117561 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.174216 | | 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.107536 | | 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | -0.140310 | | 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | 0.131007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.189952 Printed all double excitations greater than 0.062595 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.265192 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161101 4.383769 2 0.265192 7.216249 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.436784740468934 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5778 % Double Excitation Contribution : 10.4222 % ||T1||/||T2|| : 2.9317 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.844788 | | 2 1 | 2 1 | 2 | | 0.425528 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.127990 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.156472 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.112192 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.113764 | | 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.107718 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.076538 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.078340 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.069179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.189291 Printed all double excitations greater than 0.064567 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7655 % Double Excitation Contribution : 9.2345 % ||T1||/||T2|| : 3.1351 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.427738 | | 2 1 | 2 1 | 2 | | 0.851255 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.086764 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.074668 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.124093 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.134198 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.119413 | | 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.089863 | | 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.099950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.190542 Printed all double excitations greater than 0.060777 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.161101 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161101 4.383769 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.540876501244679 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5778 % Double Excitation Contribution : 10.4222 % ||T1||/||T2|| : 2.9317 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.844788 | | 2 1 | 2 1 | 2 | | 0.425528 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.127990 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.156472 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.112192 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.113764 | | 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.107718 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.076538 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.078340 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.069179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.189291 Printed all double excitations greater than 0.064567 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 84 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.397090 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1369874608 3.7276184265 2 0.2503937884 6.8135615792 3 0.3970901437 10.8053724673 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.564989573912113 @@ 2 2 -7.451583246293097 @@ 2 3 -7.304886890924799 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3699 % Double Excitation Contribution (+/-): 0.0000 % / 1.6301 % ||T1||/||T2|| : 7.7683 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.783460 | | 2 1 | 2 1 | 2 | | 0.583378 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.046998 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061909 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.042271 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.047929 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.043316 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.026720 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.035108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198363 Printed all double excitations greater than 0.025535 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7293 % Double Excitation Contribution (+/-): 0.0000 % / 2.2707 % ||T1||/||T2|| : 6.5604 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.587650 | | 2 1 | 2 1 | 2 | | 0.782484 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.045178 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.058065 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.040379 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.048231 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.044547 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.047698 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061338 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.040115 | | 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.042241 | | 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.036246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.197716 Printed all double excitations greater than 0.030138 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9103 % Double Excitation Contribution (+/-): 0.0000 % / 2.0897 % ||T1||/||T2|| : 6.8450 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | -0.968190 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.070275 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.074548 | | 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.051387 | | 2 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | 0.048841 | | 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | -0.047771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.197899 Printed all double excitations greater than 0.028912 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.397090 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136987 3.727618 2 0.250394 6.813562 3 0.397090 10.805372 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -7.304886890924799 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3699 % Double Excitation Contribution (+/-): 0.0000 % / 1.6301 % ||T1||/||T2|| : 7.7683 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.783460 | | 2 1 | 2 1 | 2 | | 0.583378 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.046998 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061909 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.042271 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.047929 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.043316 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.026720 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.035108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198363 Printed all double excitations greater than 0.025535 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7293 % Double Excitation Contribution (+/-): 0.0000 % / 2.2707 % ||T1||/||T2|| : 6.5604 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.587650 | | 2 1 | 2 1 | 2 | | 0.782484 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.045178 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.058065 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.040379 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.048231 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.044547 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.047698 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061338 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.040115 | | 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.042241 | | 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.036246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.197716 Printed all double excitations greater than 0.030138 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9103 % Double Excitation Contribution (+/-): 0.0000 % / 2.0897 % ||T1||/||T2|| : 6.8450 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | -0.968190 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.070275 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.074548 | | 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.051387 | | 2 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | 0.048841 | | 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | -0.047771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.197899 Printed all double excitations greater than 0.028912 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.250394 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136987 3.727618 2 0.250394 6.813562 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.451583246293097 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3699 % Double Excitation Contribution (+/-): 0.0000 % / 1.6301 % ||T1||/||T2|| : 7.7683 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.783460 | | 2 1 | 2 1 | 2 | | 0.583378 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.046998 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061909 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.042271 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.047929 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.043316 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.026720 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.035108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198363 Printed all double excitations greater than 0.025535 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7293 % Double Excitation Contribution (+/-): 0.0000 % / 2.2707 % ||T1||/||T2|| : 6.5604 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.587650 | | 2 1 | 2 1 | 2 | | 0.782484 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.045178 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.058065 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.040379 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.048231 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.044547 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.047698 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061338 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.040115 | | 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.042241 | | 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.036246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.197716 Printed all double excitations greater than 0.030138 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.136987 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136987 3.727618 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.564989573912113 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3699 % Double Excitation Contribution (+/-): 0.0000 % / 1.6301 % ||T1||/||T2|| : 7.7683 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.783460 | | 2 1 | 2 1 | 2 | | 0.583378 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.046998 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061909 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.042271 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.047929 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.043316 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.026720 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.035108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198363 Printed all double excitations greater than 0.025535 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 44 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.435019 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1611005334 4.3837685114 2 0.2651922942 7.2162494069 3 0.4350194249 11.8374807104 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.540876501244679 @@ 3 2 -7.436784740468934 @@ 3 3 -7.266957609742692 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5778 % Double Excitation Contribution : 10.4222 % ||T1||/||T2|| : 2.9317 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.844788 | | 3 1 | 2 1 | 2 | | 0.425528 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.127990 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.156472 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.112192 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.113764 | | 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.107718 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.076538 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.078340 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.069179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.189291 Printed all double excitations greater than 0.064567 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7655 % Double Excitation Contribution : 9.2345 % ||T1||/||T2|| : 3.1351 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.427738 | | 3 1 | 2 1 | 2 | | 0.851255 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.086764 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.074668 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.124093 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.134198 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.119413 | | 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.089863 | | 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.099950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.190542 Printed all double excitations greater than 0.060777 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2047 % Double Excitation Contribution : 9.7953 % ||T1||/||T2|| : 3.0346 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | -0.948707 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.117561 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.174216 | | 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.107536 | | 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | -0.140310 | | 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | 0.131007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.189952 Printed all double excitations greater than 0.062595 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.435019 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161101 4.383769 2 0.265192 7.216249 3 0.435019 11.837481 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -7.266957609742693 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5778 % Double Excitation Contribution : 10.4222 % ||T1||/||T2|| : 2.9317 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.844788 | | 3 1 | 2 1 | 2 | | 0.425528 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.127990 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.156472 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.112192 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.113764 | | 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.107718 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.076538 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.078340 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.069179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.189291 Printed all double excitations greater than 0.064567 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7655 % Double Excitation Contribution : 9.2345 % ||T1||/||T2|| : 3.1351 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.427738 | | 3 1 | 2 1 | 2 | | 0.851255 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.086764 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.074668 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.124093 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.134198 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.119413 | | 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.089863 | | 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.099950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.190542 Printed all double excitations greater than 0.060777 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2047 % Double Excitation Contribution : 9.7953 % ||T1||/||T2|| : 3.0346 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | -0.948707 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.117561 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.174216 | | 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.107536 | | 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | -0.140310 | | 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | 0.131007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.189952 Printed all double excitations greater than 0.062595 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.265192 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161101 4.383769 2 0.265192 7.216249 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.436784740468934 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5778 % Double Excitation Contribution : 10.4222 % ||T1||/||T2|| : 2.9317 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.844788 | | 3 1 | 2 1 | 2 | | 0.425528 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.127990 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.156472 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.112192 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.113764 | | 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.107718 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.076538 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.078340 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.069179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.189291 Printed all double excitations greater than 0.064567 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7655 % Double Excitation Contribution : 9.2345 % ||T1||/||T2|| : 3.1351 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.427738 | | 3 1 | 2 1 | 2 | | 0.851255 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.086764 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.074668 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.124093 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.134198 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.119413 | | 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.089863 | | 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.099950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.190542 Printed all double excitations greater than 0.060777 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.161101 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161101 4.383769 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.540876501244679 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5778 % Double Excitation Contribution : 10.4222 % ||T1||/||T2|| : 2.9317 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.844788 | | 3 1 | 2 1 | 2 | | 0.425528 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.127990 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.156472 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.112192 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.113764 | | 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.107718 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.076538 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.078340 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.069179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.189291 Printed all double excitations greater than 0.064567 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 84 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.397090 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1369874608 3.7276184265 2 0.2503937884 6.8135615792 3 0.3970901437 10.8053724673 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.564989573912113 @@ 3 2 -7.451583246293097 @@ 3 3 -7.304886890924799 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3699 % Double Excitation Contribution (+/-): 0.0000 % / 1.6301 % ||T1||/||T2|| : 7.7683 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.783460 | | 3 1 | 2 1 | 2 | | 0.583378 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.046998 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061909 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.042271 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.047929 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.043316 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.026720 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.035108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198363 Printed all double excitations greater than 0.025535 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7293 % Double Excitation Contribution (+/-): 0.0000 % / 2.2707 % ||T1||/||T2|| : 6.5604 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.587650 | | 3 1 | 2 1 | 2 | | 0.782484 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.045178 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.058065 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.040379 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.048231 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.044547 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.047698 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061338 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.040115 | | 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.042241 | | 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.036246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.197716 Printed all double excitations greater than 0.030138 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9103 % Double Excitation Contribution (+/-): 0.0000 % / 2.0897 % ||T1||/||T2|| : 6.8450 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | -0.968190 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.070275 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.074548 | | 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.051387 | | 3 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | 0.048841 | | 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | -0.047771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.197899 Printed all double excitations greater than 0.028912 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.397090 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136987 3.727618 2 0.250394 6.813562 3 0.397090 10.805372 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -7.304886890924799 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3699 % Double Excitation Contribution (+/-): 0.0000 % / 1.6301 % ||T1||/||T2|| : 7.7683 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.783460 | | 3 1 | 2 1 | 2 | | 0.583378 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.046998 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061909 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.042271 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.047929 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.043316 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.026720 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.035108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198363 Printed all double excitations greater than 0.025535 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7293 % Double Excitation Contribution (+/-): 0.0000 % / 2.2707 % ||T1||/||T2|| : 6.5604 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.587650 | | 3 1 | 2 1 | 2 | | 0.782484 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.045178 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.058065 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.040379 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.048231 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.044547 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.047698 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061338 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.040115 | | 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.042241 | | 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.036246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.197716 Printed all double excitations greater than 0.030138 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9103 % Double Excitation Contribution (+/-): 0.0000 % / 2.0897 % ||T1||/||T2|| : 6.8450 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | -0.968190 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.070275 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.074548 | | 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.051387 | | 3 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | 0.048841 | | 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | -0.047771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.197899 Printed all double excitations greater than 0.028912 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.250394 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136987 3.727618 2 0.250394 6.813562 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.451583246293097 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3699 % Double Excitation Contribution (+/-): 0.0000 % / 1.6301 % ||T1||/||T2|| : 7.7683 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.783460 | | 3 1 | 2 1 | 2 | | 0.583378 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.046998 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061909 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.042271 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.047929 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.043316 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.026720 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.035108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198363 Printed all double excitations greater than 0.025535 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7293 % Double Excitation Contribution (+/-): 0.0000 % / 2.2707 % ||T1||/||T2|| : 6.5604 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.587650 | | 3 1 | 2 1 | 2 | | 0.782484 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.045178 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.058065 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.040379 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.048231 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.044547 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.047698 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061338 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.040115 | | 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.042241 | | 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.036246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.197716 Printed all double excitations greater than 0.030138 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.136987 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136987 3.727618 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.564989573912113 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3699 % Double Excitation Contribution (+/-): 0.0000 % / 1.6301 % ||T1||/||T2|| : 7.7683 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.783460 | | 3 1 | 2 1 | 2 | | 0.583378 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.046998 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061909 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.042271 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.047929 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.043316 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.026720 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.035108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198363 Printed all double excitations greater than 0.025535 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 26 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.642178 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4087406933 11.1224000475 2 0.5317088986 14.4685351288 3 0.6421775927 17.4745412049 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.293236341372060 @@ 4 2 -7.170268136025112 @@ 4 3 -7.059799442006891 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.3035 % Double Excitation Contribution : 15.6965 % ||T1||/||T2|| : 2.3175 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.918169 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.090746 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.121832 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.121832 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.157212 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | -0.087348 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | -0.087348 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.110848 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.144893 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.104041 | | 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | 0.107951 | | 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.099726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.918169 Printed all double excitations greater than 0.079238 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.8396 % Double Excitation Contribution : 95.1604 % ||T1||/||T2|| : 0.2255 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.219992 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.426629 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.458710 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.458710 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.398748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9001 Printed all single excitations greater than 0.219992 Printed all double excitations greater than 0.195100 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.658324 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.236321 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.658324 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.236321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.642178 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.408741 11.122400 2 0.531709 14.468535 3 0.642178 17.474541 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.059799442006891 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.3035 % Double Excitation Contribution : 15.6965 % ||T1||/||T2|| : 2.3175 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.918169 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.090746 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.121832 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.121832 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.157212 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | -0.087348 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | -0.087348 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.110848 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.144893 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.104041 | | 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | 0.107951 | | 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.099726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.918169 Printed all double excitations greater than 0.079238 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.8396 % Double Excitation Contribution : 95.1604 % ||T1||/||T2|| : 0.2255 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.219992 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.426629 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.458710 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.458710 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.398748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9001 Printed all single excitations greater than 0.043998 Printed all double excitations greater than 0.195100 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.658324 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.236321 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.658324 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.236321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.531709 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.408741 11.122400 2 0.531709 14.468535 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.170268136025112 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.3035 % Double Excitation Contribution : 15.6965 % ||T1||/||T2|| : 2.3175 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.918169 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.090746 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.121832 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.121832 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.157212 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | -0.087348 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | -0.087348 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.110848 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.144893 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.104041 | | 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | 0.107951 | | 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.099726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.918169 Printed all double excitations greater than 0.079238 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.8396 % Double Excitation Contribution : 95.1604 % ||T1||/||T2|| : 0.2255 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.219992 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.426629 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.458710 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.458710 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.398748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9001 Printed all single excitations greater than 0.043998 Printed all double excitations greater than 0.195100 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.408741 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.408741 11.122400 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.293236341372060 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.3035 % Double Excitation Contribution : 15.6965 % ||T1||/||T2|| : 2.3175 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.918169 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.090746 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.121832 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.121832 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.157212 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | -0.087348 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | -0.087348 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.110848 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.144893 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.104041 | | 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | 0.107951 | | 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.099726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.918169 Printed all double excitations greater than 0.079238 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.647094 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4136695103 11.2565199820 2 0.5069684065 13.7953120910 3 0.6470942997 17.6083316100 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.288307524318336 @@ 4 2 -7.195008628188051 @@ 4 3 -7.054882734935648 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7860 % Double Excitation Contribution (+/-): 0.0000 % / 2.2140 % ||T1||/||T2|| : 6.6459 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.988868 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.065961 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.082149 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.059228 | | 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | -0.058047 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.056461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9995 Printed all single excitations greater than 0.197774 Printed all double excitations greater than 0.029759 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.417017 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.470658 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.470657 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.465534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9131 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3275 % Double Excitation Contribution (+/-): 0.0000 % / 99.6725 % ||T1||/||T2|| : 0.0573 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.057227 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.656253 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.232977 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.656242 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.233002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.057227 Printed all double excitations greater than 0.199672 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.647094 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.413670 11.256520 2 0.506968 13.795312 3 0.647094 17.608332 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.054882734935648 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7860 % Double Excitation Contribution (+/-): 0.0000 % / 2.2140 % ||T1||/||T2|| : 6.6459 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.988868 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.065961 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.082149 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.059228 | | 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | -0.058047 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.056461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9995 Printed all single excitations greater than 0.988868 Printed all double excitations greater than 0.029759 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.417017 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.470658 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.470657 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.465534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9131 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3275 % Double Excitation Contribution (+/-): 0.0000 % / 99.6725 % ||T1||/||T2|| : 0.0573 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.057227 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.656253 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.232977 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.656242 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.233002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.057227 Printed all double excitations greater than 0.199672 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.506968 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.413670 11.256520 2 0.506968 13.795312 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.195008628188051 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7860 % Double Excitation Contribution (+/-): 0.0000 % / 2.2140 % ||T1||/||T2|| : 6.6459 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.988868 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.065961 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.082149 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.059228 | | 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | -0.058047 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.056461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9995 Printed all single excitations greater than 0.988868 Printed all double excitations greater than 0.029759 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.417017 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.470658 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.470657 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.465534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9131 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.413670 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.413670 11.256520 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.288307524318335 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7860 % Double Excitation Contribution (+/-): 0.0000 % / 2.2140 % ||T1||/||T2|| : 6.6459 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.988868 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.065961 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.082149 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.059228 | | 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | -0.058047 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.056461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9995 Printed all single excitations greater than 0.988868 Printed all double excitations greater than 0.029759 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.6660330805 Total MP2 energy: -7.6911439156 Total CC2 energy: -7.6912188273 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1228739 | 3.34357 | 26967.714 | 97.01 | | ^1A1 | 2 | 0.2413241 | 6.56676 | 52964.512 | 96.91 | | ^1A1 | 3 | 0.2631968 | 7.16195 | 57765.025 | 96.15 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1013313 | 2.75736 | 22239.649 | 99.56 | | ^3A1 | 2 | 0.2110190 | 5.74212 | 46313.310 | 99.32 | | ^3A1 | 3 | 0.2620231 | 7.13001 | 57507.420 | 99.12 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1711415 | 4.65700 | 37561.218 | 95.86 | | ^1B1 | 2 | 0.2726914 | 7.42031 | 59848.843 | 96.40 | | ^1B1 | 3 | 0.4467370 | 12.15633 | 98047.444 | 97.04 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1398913 | 3.80663 | 30702.582 | 99.56 | | ^3B1 | 2 | 0.2564509 | 6.97838 | 56284.466 | 99.13 | | ^3B1 | 3 | 0.4036131 | 10.98287 | 88582.840 | 99.46 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1711415 | 4.65700 | 37561.218 | 95.86 | | ^1B2 | 2 | 0.2726914 | 7.42031 | 59848.843 | 96.40 | | ^1B2 | 3 | 0.4467370 | 12.15633 | 98047.444 | 97.04 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1398913 | 3.80663 | 30702.582 | 99.56 | | ^3B2 | 2 | 0.2564509 | 6.97838 | 56284.466 | 99.13 | | ^3B2 | 3 | 0.4036131 | 10.98287 | 88582.840 | 99.46 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4262403 | 11.59859 | 93548.927 | 95.44 | | ^1A2 | 2 | 0.7077715 | 19.25944 | 155337.896 | 0.23 | | ^1A2 | 3 | 0.8365961 | 22.76494 | 183611.610 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4222491 | 11.48998 | 92672.959 | 99.47 | | ^3A2 | 2 | 0.7070550 | 19.23994 | 155180.629 | 0.00 | | ^3A2 | 3 | 0.8365990 | 22.76502 | 183612.261 | 0.00 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.5683448798 2 ^1A1 -7.4498947539 3 ^1A1 -7.4280220028 1 ^3A1 -7.5898875293 2 ^3A1 -7.4801998589 3 ^3A1 -7.4291957408 1 ^1B1 -7.5200773217 2 ^1B1 -7.4185274296 3 ^1B1 -7.2444817991 1 ^3B1 -7.5513275713 2 ^3B1 -7.4347679295 3 ^3B1 -7.2876057047 1 ^1B2 -7.5200773217 2 ^1B2 -7.4185274296 3 ^1B2 -7.2444817991 1 ^3B2 -7.5513275713 2 ^3B2 -7.4347679295 3 ^3B2 -7.2876057047 1 ^1A2 -7.2649785507 2 ^1A2 -6.9834472875 3 ^1A2 -6.8546227683 1 ^3A2 -7.2689697554 2 ^3A2 -6.9841638488 3 ^3A2 -6.8546198037 Total SCF energy: -7.6660330805 Total RSTAR energy: -7.6912188273 Total CCSD energy: -7.7019770346 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1144581 | 3.11456 | 25120.653 | 91.13 | | ^1A1 | 2 | 0.2307486 | 6.27899 | 50643.454 | 91.37 | | ^1A1 | 3 | 0.2565169 | 6.98018 | 56298.945 | 91.23 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1005496 | 2.73609 | 22068.092 | 98.82 | | ^3A1 | 2 | 0.2064348 | 5.61738 | 45307.204 | 98.10 | | ^3A1 | 3 | 0.2552952 | 6.94693 | 56030.812 | 97.64 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1611005 | 4.38377 | 35357.480 | 89.58 | | ^1B1 | 2 | 0.2651923 | 7.21625 | 58202.981 | 90.77 | | ^1B1 | 3 | 0.4350194 | 11.83748 | 95475.727 | 90.20 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1369875 | 3.72762 | 30065.272 | 98.37 | | ^3B1 | 2 | 0.2503938 | 6.81356 | 54955.084 | 97.73 | | ^3B1 | 3 | 0.3970901 | 10.80537 | 87151.212 | 97.91 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1611005 | 4.38377 | 35357.480 | 89.58 | | ^1B2 | 2 | 0.2651923 | 7.21625 | 58202.981 | 90.77 | | ^1B2 | 3 | 0.4350194 | 11.83748 | 95475.727 | 90.20 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1369875 | 3.72762 | 30065.272 | 98.37 | | ^3B2 | 2 | 0.2503938 | 6.81356 | 54955.084 | 97.73 | | ^3B2 | 3 | 0.3970901 | 10.80537 | 87151.212 | 97.91 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4087407 | 11.12240 | 89708.212 | 84.30 | | ^1A2 | 2 | 0.5317089 | 14.46854 | 116696.613 | 4.84 | | ^1A2 | 3 | 0.6421776 | 17.47454 | 140941.689 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4136695 | 11.25652 | 90789.963 | 97.79 | | ^3A2 | 2 | 0.5069684 | 13.79531 | 111266.703 | 0.00 | | ^3A2 | 3 | 0.6470943 | 17.60833 | 142020.782 | 0.33 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.5875189169 2 ^1A1 -7.4712284776 3 ^1A1 -7.4454601662 1 ^3A1 -7.6014274099 2 ^3A1 -7.4955422233 3 ^3A1 -7.4466818704 1 ^1B1 -7.5408765003 2 ^1B1 -7.4367847396 3 ^1B1 -7.2669576087 1 ^3B1 -7.5649895724 2 ^3B1 -7.4515832443 3 ^3B1 -7.3048868893 1 ^1B2 -7.5408765003 2 ^1B2 -7.4367847396 3 ^1B2 -7.2669576087 1 ^3B2 -7.5649895724 2 ^3B2 -7.4515832443 3 ^3B2 -7.3048868893 1 ^1A2 -7.2932363406 2 ^1A2 -7.1702681359 3 ^1A2 -7.0597994420 1 ^3A2 -7.2883075226 2 ^3A2 -7.1950086282 3 ^3A2 -7.0548827349 Total SCF energy: -7.6660330805 Total RSTAR energy: -7.7019770346 Total CC3 energy: -7.7019770347 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1144581 | 3.11456 | 25120.653 | 91.13 | | ^1A1 | 2 | 0.2307486 | 6.27899 | 50643.453 | 91.37 | | ^1A1 | 3 | 0.2565169 | 6.98018 | 56298.944 | 91.23 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1005496 | 2.73609 | 22068.091 | 98.82 | | ^3A1 | 2 | 0.2064348 | 5.61738 | 45307.204 | 98.10 | | ^3A1 | 3 | 0.2552952 | 6.94693 | 56030.811 | 97.64 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1611005 | 4.38377 | 35357.480 | 89.58 | | ^1B1 | 2 | 0.2651923 | 7.21625 | 58202.980 | 90.77 | | ^1B1 | 3 | 0.4350194 | 11.83748 | 95475.727 | 90.20 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1369875 | 3.72762 | 30065.272 | 98.37 | | ^3B1 | 2 | 0.2503938 | 6.81356 | 54955.084 | 97.73 | | ^3B1 | 3 | 0.3970901 | 10.80537 | 87151.212 | 97.91 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1611005 | 4.38377 | 35357.480 | 89.58 | | ^1B2 | 2 | 0.2651923 | 7.21625 | 58202.980 | 90.77 | | ^1B2 | 3 | 0.4350194 | 11.83748 | 95475.727 | 90.20 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1369875 | 3.72762 | 30065.272 | 98.37 | | ^3B2 | 2 | 0.2503938 | 6.81356 | 54955.084 | 97.73 | | ^3B2 | 3 | 0.3970901 | 10.80537 | 87151.212 | 97.91 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4087407 | 11.12240 | 89708.212 | 84.30 | | ^1A2 | 2 | 0.5317089 | 14.46854 | 116696.613 | 4.84 | | ^1A2 | 3 | 0.6421776 | 17.47454 | 140941.689 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4136695 | 11.25652 | 90789.962 | 97.79 | | ^3A2 | 2 | 0.5069684 | 13.79531 | 111266.703 | 0.00 | | ^3A2 | 3 | 0.6470943 | 17.60833 | 142020.782 | 0.33 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.5875189177 2 ^1A1 -7.4712284810 3 ^1A1 -7.4454601672 1 ^3A1 -7.6014274115 2 ^3A1 -7.4955422236 3 ^3A1 -7.4466818723 1 ^1B1 -7.5408765012 2 ^1B1 -7.4367847405 3 ^1B1 -7.2669576097 1 ^3B1 -7.5649895739 2 ^3B1 -7.4515832463 3 ^3B1 -7.3048868909 1 ^1B2 -7.5408765012 2 ^1B2 -7.4367847405 3 ^1B2 -7.2669576097 1 ^3B2 -7.5649895739 2 ^3B2 -7.4515832463 3 ^3B2 -7.3048868909 1 ^1A2 -7.2932363414 2 ^1A2 -7.1702681360 3 ^1A2 -7.0597994420 1 ^3A2 -7.2883075243 2 ^3A2 -7.1950086282 3 ^3A2 -7.0548827349 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 116.419 16.548 Date and time (Linux) : Wed Oct 9 17:21:28 2019 Host name : nazare066.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 1 minute 57 seconds Total wall time used in DALTON: 16.61 seconds Date and time (Linux) : Wed Oct 9 17:21:28 2019 Host name : nazare066.cluster